tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C53H76F4N8O11 — CID 159173182

About tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 159173182) has the molecular formula C53H76F4N8O11 and a molecular weight of 1077.23 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 159173182
• Molecular Formula: C53H76F4N8O11
• Molecular Weight: 1077.23 g/mol
• Exact Mass: 1076.56
• IUPAC Name: tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CCC(=O)NCCN1C(=O)C(F)(F)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCN)C(=O)C(F)(F)O2
• InChI: InChI=1S/C28H40F2N4O6.C25H36F2N4O5/c1-8-23(35)31-11-13-33-21-15-20(18(4)14-22(21)39-28(29,30)25(33)37)24(36)34(17(2)3)19-10-9-12-32(16-19)26(38)40-27(5,6)7;1-15(2)31(17-8-7-10-29(14-17)23(34)36-24(4,5)6)21(32)18-13-19-20(12-16(18)3)35-25(26,27)22(33)30(19)11-9-28/h14-15,17,19H,8-13,16H2,1-7H3,(H,31,35);12-13,15,17H,7-11,14,28H2,1-6H3/t19-;17-/m11/s1
• InChIKey: KLYGZWOLXGHXJY-QNFVJCEESA-N
• XLogP: 7.61
• TPSA: 213.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.23
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 159173182) is tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C(F)(F)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCN)C(=O)C(F)(F)O2.

What is the InChIKey of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is KLYGZWOLXGHXJY-QNFVJCEESA-N. The full InChI is InChI=1S/C28H40F2N4O6.C25H36F2N4O5/c1-8-23(35)31-11-13-33-21-15-20(18(4)14-22(21)39-28(29,30)25(33)37)24(36)34(17(2)3)19-10-9-12-32(16-19)26(38)40-27(5,6)7;1-15(2)31(17-8-7-10-29(14-17)23(34)36-24(4,5)6)21(32)18-13-19-20(12-16(18)3)35-25(26,27)22(33)30(19)11-9-28/h14-15,17,19H,8-13,16H2,1-7H3,(H,31,35);12-13,15,17H,7-11,14,28H2,1-6H3/t19-;17-/m11/s1.

What are the key properties of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 1077.23 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 159173182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).